1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid

C8H10NO3+ — CID 23525899

IUPAC1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid
SMILESCc1cc[n+](O)c(C)c1C(=O)O
InChIInChI=1S/C8H9NO3/c1-5-3-4-9(12)6(2)7(5)8(10)11/h3-4H,1-2H3,(H-,10,11,12)/p+1
InChIKeyRQZYZGFPKGULPZ-UHFFFAOYSA-O
MW168.17 g/mol
LogP0.53
Rot. Bonds1

About 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid

1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid (PubChem CID 23525899) has the molecular formula C8H10NO3+ and a molecular weight of 168.17 g/mol. Its IUPAC name is 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid
PubChem CID23525899
Molecular FormulaC8H10NO3+
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid
SMILESCc1cc[n+](O)c(C)c1C(=O)O
InChIInChI=1S/C8H9NO3/c1-5-3-4-9(12)6(2)7(5)8(10)11/h3-4H,1-2H3,(H-,10,11,12)/p+1
InChIKeyRQZYZGFPKGULPZ-UHFFFAOYSA-O
XLogP0.53
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate
CID 154644979
3-fluoro-2-hydroxy-6-methylbenzoic acid
CID 64855766
2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 90971417
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
2-fluoro-6-methylbenzoic acid
CID 13478132
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002
2-bromo-3-iodo-6-methylbenzoic acid
CID 131271867
4-methyl-1-oxidopyridin-1-ium-3-carboxylic acid
CID 2752402
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid (CID 23525899) is 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid is Cc1cc[n+](O)c(C)c1C(=O)O.
What is the InChIKey of 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid?
The InChIKey is RQZYZGFPKGULPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9NO3/c1-5-3-4-9(12)6(2)7(5)8(10)11/h3-4H,1-2H3,(H-,10,11,12)/p+1.
What are the key properties of 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid?
1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid has a molecular weight of 168.17 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 23525899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).